4-(4-butylphenyl)-8,8-diethyl-3,5-difluoro-10-(4-methoxypent-2-en-2-yloxy)-19-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,9,12,14,16,18-nonaene

C39H44F2NO2+ — CID 123695301

IUPAC4-(4-butylphenyl)-8,8-diethyl-3,5-difluoro-10-(4-methoxypent-2-en-2-yloxy)-19-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,9,12,14,16,18-nonaene
SMILESCCCCc1ccc(-c2c(F)cc3c(c2F)-c2c(C)cc4ccccc4[n+]2C(OC(C)=CC(C)OC)=CC3(CC)CC)cc1
InChIInChI=1S/C39H44F2NO2/c1-8-11-14-28-17-19-29(20-18-28)35-32(40)23-31-36(37(35)41)38-25(4)21-30-15-12-13-16-33(30)42(38)34(24-39(31,9-2)10-3)44-27(6)22-26(5)43-7/h12-13,15-24,26H,8-11,14H2,1-7H3/q+1
InChIKeyRXJZMNHAXBOCEZ-UHFFFAOYSA-N
MW596.78 g/mol
LogP10.22
Rot. Bonds10

About 4-(4-butylphenyl)-8,8-diethyl-3,5-difluoro-10-(4-methoxypent-2-en-2-yloxy)-19-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,9,12,14,16,18-nonaene

4-(4-butylphenyl)-8,8-diethyl-3,5-difluoro-10-(4-methoxypent-2-en-2-yloxy)-19-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,9,12,14,16,18-nonaene (PubChem CID 123695301) has the molecular formula C39H44F2NO2+ and a molecular weight of 596.78 g/mol. Its IUPAC name is 4-(4-butylphenyl)-8,8-diethyl-3,5-difluoro-10-(4-methoxypent-2-en-2-yloxy)-19-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,9,12,14,16,18-nonaene.

Molecular Properties

Compound Name4-(4-butylphenyl)-8,8-diethyl-3,5-difluoro-10-(4-methoxypent-2-en-2-yloxy)-19-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,9,12,14,16,18-nonaene
PubChem CID123695301
Molecular FormulaC39H44F2NO2+
Molecular Weight596.78 g/mol
Exact Mass596.33
IUPAC Name4-(4-butylphenyl)-8,8-diethyl-3,5-difluoro-10-(4-methoxypent-2-en-2-yloxy)-19-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,9,12,14,16,18-nonaene
SMILESCCCCc1ccc(-c2c(F)cc3c(c2F)-c2c(C)cc4ccccc4[n+]2C(OC(C)=CC(C)OC)=CC3(CC)CC)cc1
InChIInChI=1S/C39H44F2NO2/c1-8-11-14-28-17-19-29(20-18-28)35-32(40)23-31-36(37(35)41)38-25(4)21-30-15-12-13-16-33(30)42(38)34(24-39(31,9-2)10-3)44-27(6)22-26(5)43-7/h12-13,15-24,26H,8-11,14H2,1-7H3/q+1
InChIKeyRXJZMNHAXBOCEZ-UHFFFAOYSA-N
XLogP10.22
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(4-butylphenyl)-8,8-diethyl-3,5-difluoro-10-(4-methoxypent-2-en-2-yloxy)-19-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,9,12,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butylphenyl)-8,8-diethyl-3,5-difluoro-10-(4-methoxypent-2-en-2-yloxy)-19-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,9,12,14,16,18-nonaene?
The IUPAC name of 4-(4-butylphenyl)-8,8-diethyl-3,5-difluoro-10-(4-methoxypent-2-en-2-yloxy)-19-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,9,12,14,16,18-nonaene (CID 123695301) is 4-(4-butylphenyl)-8,8-diethyl-3,5-difluoro-10-(4-methoxypent-2-en-2-yloxy)-19-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,9,12,14,16,18-nonaene.
What is the SMILES notation for 4-(4-butylphenyl)-8,8-diethyl-3,5-difluoro-10-(4-methoxypent-2-en-2-yloxy)-19-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,9,12,14,16,18-nonaene?
The canonical SMILES for 4-(4-butylphenyl)-8,8-diethyl-3,5-difluoro-10-(4-methoxypent-2-en-2-yloxy)-19-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,9,12,14,16,18-nonaene is CCCCc1ccc(-c2c(F)cc3c(c2F)-c2c(C)cc4ccccc4[n+]2C(OC(C)=CC(C)OC)=CC3(CC)CC)cc1.
What is the InChIKey of 4-(4-butylphenyl)-8,8-diethyl-3,5-difluoro-10-(4-methoxypent-2-en-2-yloxy)-19-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,9,12,14,16,18-nonaene?
The InChIKey is RXJZMNHAXBOCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F2NO2/c1-8-11-14-28-17-19-29(20-18-28)35-32(40)23-31-36(37(35)41)38-25(4)21-30-15-12-13-16-33(30)42(38)34(24-39(31,9-2)10-3)44-27(6)22-26(5)43-7/h12-13,15-24,26H,8-11,14H2,1-7H3/q+1.
What are the key properties of 4-(4-butylphenyl)-8,8-diethyl-3,5-difluoro-10-(4-methoxypent-2-en-2-yloxy)-19-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,9,12,14,16,18-nonaene?
4-(4-butylphenyl)-8,8-diethyl-3,5-difluoro-10-(4-methoxypent-2-en-2-yloxy)-19-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,9,12,14,16,18-nonaene has a molecular weight of 596.78 g/mol, XLogP of 10.22, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylphenyl)-8,8-diethyl-3,5-difluoro-10-(4-methoxypent-2-en-2-yloxy)-19-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,9,12,14,16,18-nonaene is sourced from PubChem (CID 123695301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).